The rcdk and cluster R packages applied to drug candidate selection
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Adrian Voicu | Narcis Duteanu | Mirela Voicu | Daliborca Vlad | Victor Dumitrascu | N. Duțeanu | V. Dumitrașcu | D. Vlad | M. Voicu | A. Voicu
[1] Thorsten Meinl,et al. KNIME-CDK: Workflow-driven cheminformatics , 2013, BMC Bioinformatics.
[2] Chris Morley,et al. Open Babel: An open chemical toolbox , 2011, J. Cheminformatics.
[3] S. Rees,et al. Principles of early drug discovery , 2011, British journal of pharmacology.
[4] B. Firdaus Begam,et al. A Study on Cheminformatics and its Applications on Modern Drug Discovery , 2012 .
[5] Edward W. Lowe,et al. Computational Methods in Drug Discovery , 2014, Pharmacological Reviews.
[6] Noel M. O'Boyle. Towards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChI , 2012, Journal of Cheminformatics.
[7] Krzysztof Kryszczuk,et al. Estimation of the Number of Clusters Using Multiple Clustering Validity Indices , 2010, MCS.
[8] Fionn Murtagh,et al. Algorithms for hierarchical clustering: an overview , 2012, WIREs Data Mining Knowl. Discov..
[9] Jie Min,et al. Small Molecule Accurate Recognition Technology (SMART) to Enhance Natural Products Research , 2017, Scientific Reports.
[10] J. Bajorath,et al. Scaffold hopping using two-dimensional fingerprints: true potential, black magic, or a hopeless endeavor? Guidelines for virtual screening. , 2010, Journal of medicinal chemistry.
[11] Carlton A Taft,et al. Current topics in computer-aided drug design. , 2008, Journal of pharmaceutical sciences.
[12] M. Wagener,et al. Potential Drugs and Nondrugs: Prediction and Identification of Important Structural Features. , 2000 .
[13] Peter Willett,et al. Similarity methods in chemoinformatics , 2009, Annu. Rev. Inf. Sci. Technol..
[14] Hui Xiong,et al. Understanding of Internal Clustering Validation Measures , 2010, 2010 IEEE International Conference on Data Mining.
[15] Stephani Joy Y Macalino,et al. Role of computer-aided drug design in modern drug discovery , 2015, Archives of Pharmacal Research.
[16] Max Kuhn,et al. The use of the R language for medicinal chemistry applications. , 2012, Current topics in medicinal chemistry.
[17] R. W. Hansen,et al. The price of innovation: new estimates of drug development costs. , 2003, Journal of health economics.
[18] Sylvain Chartier,et al. The k-means clustering technique: General considerations and implementation in Mathematica , 2013 .
[19] Peter Willett,et al. Similarity searching using 2D structural fingerprints. , 2011, Methods in molecular biology.
[20] Eric Martin,et al. Euclidean chemical spaces from molecular fingerprints: Hamming distance and Hempel’s ravens , 2015, Journal of Computer-Aided Molecular Design.
[21] Jürgen Bajorath,et al. Anatomy of Fingerprint Search Calculations on Structurally Diverse Sets of Active Compounds , 2005, J. Chem. Inf. Model..
[22] M. Scherer,et al. Methotrexate chemotherapy reduces osteogenesis but increases adipogenic potential in the bone marrow , 2012, Journal of cellular physiology.
[23] Guy N. Brock,et al. clValid , an R package for cluster validation , 2008 .
[24] Eréndira Rendón,et al. Internal versus External cluster validation indexes , 2011 .
[25] Jürgen Bajorath,et al. Design of chemical space networks using a Tanimoto similarity variant based upon maximum common substructures , 2015, Journal of Computer-Aided Molecular Design.
[26] Inho Choi,et al. Computer Aided Drug Design: Success and Limitations. , 2016, Current pharmaceutical design.
[27] Olatz Arbelaitz,et al. An extensive comparative study of cluster validity indices , 2013, Pattern Recognit..
[28] Jürgen Bajorath,et al. Erratum to: Design of chemical space networks using a Tanimoto similarity variant based upon maximum common substructures , 2015, Journal of Computer-Aided Molecular Design.
[29] Y-H Taguchi,et al. Identification of candidate drugs using tensor-decomposition-based unsupervised feature extraction in integrated analysis of gene expression between diseases and DrugMatrix datasets , 2017, Scientific Reports.
[30] S. Avram,et al. Docking Study of 3-mercapto-1,2,4-triazole Derivatives as Inhibitors for VEGFR and EGFR , 2017 .
[31] Eréndira Rendón,et al. A comparison of internal and external cluster validation indexes , 2011 .
[32] M. Markowicz,et al. Adaptation of High-Throughput Screening in Drug Discovery—Toxicological Screening Tests , 2011, International journal of molecular sciences.
[33] Julien Jacques,et al. Functional data clustering: a survey , 2013, Advances in Data Analysis and Classification.
[34] Barileé B. Baridam,et al. More work on K -Means Clustering Algorithm: The Dimensionality Problem , 2012 .
[35] David Rogers,et al. Extended-Connectivity Fingerprints , 2010, J. Chem. Inf. Model..
[36] Károly Héberger,et al. Why is Tanimoto index an appropriate choice for fingerprint-based similarity calculations? , 2015, Journal of Cheminformatics.
[37] Rajarshi Guha,et al. Chemical Informatics Functionality in R , 2007 .
[38] Renu Vyas,et al. Machine Learning Methods in Chemoinformatics for Drug Discovery , 2014 .
[39] Yiqun Cao,et al. ChemMine tools: an online service for analyzing and clustering small molecules , 2011, Nucleic Acids Res..
[40] Fionn Murtagh,et al. Ward’s Hierarchical Agglomerative Clustering Method: Which Algorithms Implement Ward’s Criterion? , 2011, Journal of Classification.
[41] Wendy A. Warr,et al. Representation of chemical structures , 2011 .
[42] Rajarshi Guha,et al. Advances in cheminformatics methodologies and infrastructure to support the data mining of large, heterogeneous chemical datasets. , 2010, Current computer-aided drug design.
[43] John MacCuish,et al. Chemoinformatics applications of cluster analysis , 2014 .
[44] Naomie Salim,et al. Voting-based consensus clustering for combining multiple clusterings of chemical structures , 2012, Journal of Cheminformatics.
[45] Egon L. Willighagen,et al. The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching , 2017, Journal of Cheminformatics.
[46] P. Hajduk,et al. Cheminformatic tools for medicinal chemists. , 2010, Journal of medicinal chemistry.
[47] Egon L. Willighagen,et al. Cheminformatics , 2012, CACM.